Theoretical Rationalization of the Dual Photophysical Behavior of C₆₀⁺

Abstract

ground state. In addition, there are no low-lying conical intersections between D5 and lower excited states energetically accessible upon near-IR excitation that can provide efficient nonradiative decay channels for this state, leaving radiative decay as the most likely deactivation pathway. However, a sloped conical intersection between D5 and D4 was located around 2.9 eV above D0. While it is too high in energy to be accessible upon near-IR excitation, it provides a funnel for efficient nonradiative decay down to the ground state (D0) accessible upon UV light excitation. Thus, the photophysics of C60 + is controlled by the ability to access this funnel: Upon near-IR excitation, the system fluoresces because the funnel for nonradiative decay cannot be reached, while UV irradiation provides a different route by opening up a radiationless decay channel via this funnel accounting for the absence of fluorescence.

Buckyball-metal Complexes as Potential Carriers of Astronomical Unidentified Infrared Emission Bands

“…The calculation using TD-ωB97XD is also carried out for comparison, and both functionals qualitatively show that the C 60 V + complex has many more electronic transitions in 400-1000 nm compared to C 60 + . Note that the quantitative prediction of the exact positions of those transitions is a huge challenge even for C 60 + (Lykhin et al 2018;Soler et al 2019).…”

Rationalization of photo-detachment spectra of the indenyl anion (C9H7−) from the perspective of vibronic coupling theory

“…On the other hand, the cyclo-C 5 ring also plays a pivotal role in the formation of PAHs. For example, the well established DIBs corresponding to 9577 and 9632 Å were observed due to the presence of cationic fullerenes in the ISM [35][36][37][38][39][40] and it is also well known that the compact PAHs and cyclo-C 5 ring participated in the formation of fullerenes. 41 The simplest prototypical example of this category of PAHs is indene, which is composed of fused one cyclo-C 6 ring and one cyclo-C 5 ring.…”

Photodetachment band of the fluorenyl anion: a theoretical rationalization

“…However, cyclo-C 5 rings also play a pivotal role in PAH chemistry and have significant astrophysical importance as DIB carriers. 14,[31][32][33][34] For instance, cyclo-C 5 rings participated in the formation of curved PAHs, e.g., fullerenes, and researchers observed two well-known DIBs around 9577 Å and 9632 Å, which are found due to the presence of cationic fullerenes in the ISM. 35 The simplest examples of this prototypical class of PAHs are indene and fluorene.…”